GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF334_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456416 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.729969 |
| F2 | C18 | 1.331453 |
| F3 | C18 | 1.338765 |
| F4 | C18 | 1.337245 |
| O5 | C15 | 1.344249 |
| O5 | C17 | 1.422963 |
| O6 | C15 | 1.202942 |
| O7 | C26 | 1.371971 |
| O7 | C23 | 1.360362 |
| N8 | C20 | 1.148657 |
| C9 | C12 | 1.508475 |
| C9 | C13 | 1.508375 |
| C9 | C11 | 1.513495 |
| C9 | C10 | 1.508230 |
| C10 | H32 | 1.083498 |
| C10 | C11 | 1.518424 |
| C10 | C14 | 1.465091 |
| C11 | C15 | 1.473819 |
| C11 | H33 | 1.083966 |
| C12 | H34 | 1.090894 |
| C12 | H36 | 1.087039 |
| C12 | H35 | 1.090878 |
| C13 | H37 | 1.091509 |
| C13 | H39 | 1.091541 |
| C13 | H38 | 1.090361 |
| C14 | H40 | 1.080922 |
| C14 | C16 | 1.329292 |
| C16 | C18 | 1.496436 |
| C17 | C20 | 1.467997 |
| C17 | H41 | 1.093401 |
| C17 | C19 | 1.507031 |
| C19 | C22 | 1.386622 |
| C19 | C21 | 1.392091 |
| C21 | C23 | 1.387636 |
| C21 | H42 | 1.083825 |
| C22 | H43 | 1.082475 |
| C22 | C24 | 1.388732 |
| C23 | C25 | 1.392086 |
| C24 | H44 | 1.081937 |
| C24 | C25 | 1.382589 |
| C25 | H45 | 1.082850 |
| C26 | C27 | 1.388802 |
| C26 | C28 | 1.385762 |
| C27 | H46 | 1.083157 |
| C27 | C29 | 1.386811 |
| C28 | H47 | 1.082688 |
| C28 | C30 | 1.388290 |
| C29 | C31 | 1.389049 |
| C29 | H48 | 1.082200 |
| C30 | C31 | 1.387352 |
| C30 | H49 | 1.082247 |
| C31 | H50 | 1.081873 |
Solvation input
| CPCM Dielectric | -0.03382224Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18771418 | Eh |
| Nuclear Repulsion | 3072.66157047 | Eh |
| Electronic Energy | -5000.84928465 | Eh |
| One Electron Energy | -8752.38954511 | Eh |
| Two Electron Energy | 3751.54026046 | Eh |
| Potential Energy | -3849.79349934 | Eh |
| Kinetic Energy | 1921.60578516 | Eh |
| Virial Ratio | 2.00342522 | |
| Dispersion correction | -0.023905040 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.19417 | -28.97542 | 1.21875 |
| y | -16.14909 | 17.03985 | 0.89076 |
| z | 39.38205 | -35.90181 | 3.48024 |
| μ [Debye] | 9.64240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18771418 | Eh |
| Final Single Point Energy | -1928.21161922 | |
| CPCM Dielectric | -0.03382224 | Eh |
| Nuclear Repulsion | 3072.66157047 | Eh |
| Dispersion correction | -0.023905040 | Eh |
Report data
This HTML file
